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CHEMDIV-ZINC01447733

 MMsINC code: MMs00865971
Type: Neutral
Formula: C25H26N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3N2CCCCC2)-c2ccccc2)cc1
InChI:   InChI=1/C25H26N4O/c1-2-30-21-13-11-20(12-14-21)29-17-22(19-9-5-3-6-10-19)23-24(26-18-27-25(23)29)28-15-7-4-8-16-28/h3,5-6,9-14,17-18H,2,4,7-8,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -7.32936  SlogP: 5.4765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521747  Sterimol/B1: 3.58288  Sterimol/B2: 3.78012  Sterimol/B3: 5.33332
  Sterimol/B4: 6.09079  Sterimol/L: 19.5479 
 
 Surface and Volume Properties
  Accessible surface: 678.608  Positive charged surface: 475.931  Negative charged surface: 199.961  Volume: 401.625
  Hydrophobic surface: 583.286  Hydrophilic surface: 95.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.